5P5T
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 254
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.342, 73.046, 52.853 |
Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
Resolution | 42.725 - 1.179 |
R-factor | 0.1275 |
Rwork | 0.127 |
R-free | 0.14560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.725 | 1.250 | |
High resolution limit [Å] | 1.180 | 3.530 | 1.180 |
Rmerge | 0.050 | 0.035 | 0.307 |
Rmeas | 0.060 | 0.041 | 0.388 |
Total number of observations | 334009 | ||
Number of reflections | 100479 | 4059 | 12073 |
<I/σ(I)> | 12.65 | 33.94 | 2.61 |
Completeness [%] | 94.1 | 99.2 | 70.3 |
Redundancy | 3.324 | ||
CC(1/2) | 0.998 | 0.997 | 0.846 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 254 with the SMILES code O=C(NC1=CC=CC=N1)C1=CC=CC2=CC=CN=C12 |